Skip to main content

Table 3 (a) Rotatable bond distribution in the rotamer library, (b) conformation statistics in the rotamer library

From: BCL::Conf: small molecule conformational sampling using a knowledge based rotamer library

Number of rotatable bonds Number of fragments
0 47,205
1 38,616
2 31,225
3 20,500
4 15,221
5 13,665
6 14,014
7 14,693
8 14,435
9 13,492
≥10 10,064
Number of rotamers Number of fragments
1–5 219,684
6–10 10,840
11–15 1768
16–20 488
21–25 209
26–30 82
31–35 47
36–40 18
41–45 8
46–50 1
>50 3